ChemSpider 2D Image | MFCD09029526 | C6H8N2O3

MFCD09029526

  • Molecular FormulaC6H8N2O3
  • Average mass156.139 Da
  • Monoisotopic mass156.053497 Da
  • ChemSpider ID269284

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Pyrazole-3-carboxylic acid, 2,5-dihydro-2-methyl-5-oxo-, methyl ester [ACD/Index Name]
2-Méthyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
52867-42-2 [RN]
Methyl 2,5-dihydro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate
Methyl 2-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
METHYL 3-HYDROXY-1-METHYLPYRAZOLE-5-CARBOXYLATE
Methyl-2-methyl-5-oxo-2,5-dihydro-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
MFCD09029526
[52867-42-2] [RN]
2,6-dimethyl-4-oxanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC196605 [DBID]
ZINC00164589 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 330.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.6±3.0 kJ/mol
    Flash Point: 153.8±22.3 °C
    Index of Refraction: 1.561
    Molar Refractivity: 37.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.31
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.68
    ACD/KOC (pH 5.5): 50.45
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.46
    ACD/KOC (pH 7.4): 43.95
    Polar Surface Area: 64 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 115.3±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000591 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.294e+004
       log Kow used: -0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.326E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -9.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8474
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9943  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8514  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2254
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7753
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0788 Pa (0.000591 mm Hg)
  Log Koa (Koawin est  ): 9.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-005 
       Octanol/air (Koa) model:  0.000268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00137 
       Mackay model           :  0.00304 
       Octanol/air (Koa) model:  0.021 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3696 E-12 cm3/molecule-sec
      Half-Life =     0.800 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.600 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.974E+008  hours   (1.239E+007 days)
    Half-Life from Model Lake : 3.244E+009  hours   (1.352E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.8e-005        17.1         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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